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首页> 外文期刊>Physica Scripta: An International Journal for Experimental and Theoretical Physics >Activation and control of chemical reactions at very high pressure
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Activation and control of chemical reactions at very high pressure

机译:在非常高的压力下激活和控制化学反应

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摘要

The results of recent experiments and ab initio molecular dynamics simulations on chemical reactions (mainly polymerizations) at high pressure are discussed. The dependence of the reaction mechanisms on changes of the electronic structure induced by the pressure and on geometrical and structural constraints is analyzed. The relevance of these results for general models of the solid state reactivity is evidenced.
机译:讨论了最近的实验结果和高压下化学反应(主要是聚合反应)的从头算分子动力学模拟。分析了反应机理对压力引起的电子结构变化以及几何和结构约束的依赖性。这些结果与固态反应性的一般模型相关。

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